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IBS-ZINC04337793

 MMsINC code: MMs01885160
Type: Neutral
Formula: C20H25NO3
SMILES:   O1CCN(CC1)CC(C(O)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C20H25NO3/c1-23-18-9-7-17(8-10-18)20(22)19(16-5-3-2-4-6-16)15-21-11-13-24-14-12-21/h2-10,19-20,22H,11-15H2,1H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -3.09958  SlogP: 2.9401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164702  Sterimol/B1: 2.89689  Sterimol/B2: 3.2365  Sterimol/B3: 5.24145
  Sterimol/B4: 7.12366  Sterimol/L: 16.4795 
 
 Surface and Volume Properties
  Accessible surface: 578.31  Positive charged surface: 438.655  Negative charged surface: 139.655  Volume: 334.125
  Hydrophobic surface: 519.06  Hydrophilic surface: 59.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01885161
IBS-ZINC04337793